N-[(S)-[(3R)-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide

C27H34N4O2 — CID 95857840

About N-[(S)-[(3R)-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide

N-[(S)-[(3R)-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide (PubChem CID 95857840) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[(S)-[(3R)-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(S)-[(3R)-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide
• PubChem CID: 95857840
• Molecular Formula: C27H34N4O2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.27
• IUPAC Name: N-[(S)-[(3R)-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide
• SMILES: COc1cccc2ccc(CN3CCC[C@@H]([C@H](NC(=O)C(C)(C)C)c4ccccn4)C3)nc12
• InChI: InChI=1S/C27H34N4O2/c1-27(2,3)26(32)30-24(22-11-5-6-15-28-22)20-10-8-16-31(17-20)18-21-14-13-19-9-7-12-23(33-4)25(19)29-21/h5-7,9,11-15,20,24H,8,10,16-18H2,1-4H3,(H,30,32)/t20-,24+/m1/s1
• InChIKey: UKJFZHIOZWBICV-YKSBVNFPSA-N
• XLogP: 4.75
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(3R)-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[(S)-[(3R)-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide (CID 95857840) is N-[(S)-[(3R)-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[(S)-[(3R)-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[(S)-[(3R)-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide is COc1cccc2ccc(CN3CCC[C@@H]([C@H](NC(=O)C(C)(C)C)c4ccccn4)C3)nc12.

What is the InChIKey of N-[(S)-[(3R)-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide?

The InChIKey is UKJFZHIOZWBICV-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-27(2,3)26(32)30-24(22-11-5-6-15-28-22)20-10-8-16-31(17-20)18-21-14-13-19-9-7-12-23(33-4)25(19)29-21/h5-7,9,11-15,20,24H,8,10,16-18H2,1-4H3,(H,30,32)/t20-,24+/m1/s1.

What are the key properties of N-[(S)-[(3R)-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide?

N-[(S)-[(3R)-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide has a molecular weight of 446.60 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[(3R)-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 95857840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).